CID 162393340

(z)-8:2 fluorotelomer unsaturated aldehyde glutathione conjugate

Structural Information

Molecular Formula
C20H18F15N3O7S
SMILES
C(CC(=O)NC(CS/C(=C\C=O)/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)NCC(=O)O)C(C(=O)O)N
InChI
InChI=1S/C20H18F15N3O7S/c21-14(22,15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35)9(3-4-39)46-6-8(12(43)37-5-11(41)42)38-10(40)2-1-7(36)13(44)45/h3-4,7-8H,1-2,5-6,36H2,(H,37,43)(H,38,40)(H,41,42)(H,44,45)/b9-3-
InChIKey
OQCMXQJHGOIKKP-OQFOIZHKSA-N
Compound name
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[(Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-1-oxodec-2-en-3-yl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

729.0626 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.06988 208.3
[M+Na]+ 752.05182 214.4
[M-H]- 728.05532 225.8
[M+NH4]+ 747.09642 221.6
[M+K]+ 768.02576 223.2
[M+H-H2O]+ 712.05986 197.0
[M+HCOO]- 774.06080 204.6
[M+CH3COO]- 788.07645 271.2
[M+Na-2H]- 750.03727 203.3
[M]+ 729.06205 200.3
[M]- 729.06315 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.